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Cyclocalopin B

PropertiesImage
MNX_IDMNXM124071 Image of MNXM124071
referencechebi:175889
formulaC19H26O8
global charge0
mol weight382.409
InChIKeyOAMXBKFTDLDKCN-QKVVFIBJSA-N
InChIInChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3/t10-,13+,14+,15+,16-,18-,19+/m1/s1
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)=CC[C@]12[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O
MNX internals
InChI (mnx)InChI=1/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3/t10-,13+,14+,15+,16-,18-,19+/m1/s1 Image of MNXM124071
SMILES (mnx)[CH3:1][C:9]1=[CH:6][CH2:7][C@:19]2([C@H:13]3[C@H:10]([CH3:2])[CH2:8][O:24][C:17](=[O:22])[C@H:15]3[O:27][C@@:18]2([CH3:5])[OH:23])[C@H:16]([O:26][C:12]([CH3:4])=[O:21])[C@H:14]1[O:25][C:11]([CH3:3])=[O:20]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:175889
chebi:175889
OAMXBKFTDLDKCN-QKVVFIBJSA-N 		Cyclocalopin B
[(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrouro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate
hmdb:HMDB0039811
OAMXBKFTDLDKCN-UHFFFAOYSA-N 		Cyclocalopin B
6-(Acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetic acid
6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate
6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate

hmdb:HMDB39811 		secondary/obsolete/fantasy identifier